CID 11037808

C31H36Ti+ — CID 11037808

IUPAC—
SMILESC[C]1[C](C)[C](C)[C](C)[C]1C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+4]
InChIInChI=1S/C10H15.3C7H7.Ti/c1-6-7(2)9(4)10(5)8(6)3;3*1-7-5-3-2-4-6-7;/h1-5H3;3*2-6H,1H2;/q;3*-1;+4
InChIKeyKJRUCDXMLLFHOB-UHFFFAOYSA-N
MW456.50 g/mol
LogP8.58
Rot. Bonds

About CID 11037808

CID 11037808 (PubChem CID 11037808) has the molecular formula C31H36Ti+ and a molecular weight of 456.50 g/mol.

Molecular Properties

Compound NameCID 11037808
PubChem CID11037808
Molecular FormulaC31H36Ti+
Molecular Weight456.50 g/mol
Exact Mass456.23
IUPAC Name—
SMILESC[C]1[C](C)[C](C)[C](C)[C]1C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+4]
InChIInChI=1S/C10H15.3C7H7.Ti/c1-6-7(2)9(4)10(5)8(6)3;3*1-7-5-3-2-4-6-7;/h1-5H3;3*2-6H,1H2;/q;3*-1;+4
InChIKeyKJRUCDXMLLFHOB-UHFFFAOYSA-N
XLogP8.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11037808?
The IUPAC name of CID 11037808 (CID 11037808) is not available.
What is the SMILES notation for CID 11037808?
The canonical SMILES for CID 11037808 is C[C]1[C](C)[C](C)[C](C)[C]1C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+4].
What is the InChIKey of CID 11037808?
The InChIKey is KJRUCDXMLLFHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15.3C7H7.Ti/c1-6-7(2)9(4)10(5)8(6)3;3*1-7-5-3-2-4-6-7;/h1-5H3;3*2-6H,1H2;/q;3*-1;+4.
What are the key properties of CID 11037808?
CID 11037808 has a molecular weight of 456.50 g/mol, XLogP of 8.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11037808 is sourced from PubChem (CID 11037808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).